1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one

C26H26F2N4O3 — CID 87360944

IUPAC1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3cc(F)ccc32)ccc1F)N1CCN(C2CCCCC2)C(=O)C1
InChIInChI=1S/C26H26F2N4O3/c27-18-7-9-23-21(13-18)24(33)14-29-32(23)15-17-6-8-22(28)20(12-17)26(35)30-10-11-31(25(34)16-30)19-4-2-1-3-5-19/h6-9,12-14,19H,1-5,10-11,15-16H2
InChIKeyNFHLZDIHYLIORG-UHFFFAOYSA-N
MW480.52 g/mol
LogP3.34
Rot. Bonds4

About 1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one

1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one (PubChem CID 87360944) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is 1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one.

Molecular Properties

Compound Name1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one
PubChem CID87360944
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Name1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one
SMILESO=C(c1cc(Cn2ncc(=O)c3cc(F)ccc32)ccc1F)N1CCN(C2CCCCC2)C(=O)C1
InChIInChI=1S/C26H26F2N4O3/c27-18-7-9-23-21(13-18)24(33)14-29-32(23)15-17-6-8-22(28)20(12-17)26(35)30-10-11-31(25(34)16-30)19-4-2-1-3-5-19/h6-9,12-14,19H,1-5,10-11,15-16H2
InChIKeyNFHLZDIHYLIORG-UHFFFAOYSA-N
XLogP3.34
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]quinolin-4-one
CID 68574222
1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one
CID 87360782
1-[[3-(2,5-diazabicyclo[2.2.2]octane-2-carbonyl)-4-fluorophenyl]methyl]-5-fluorocinnolin-4-one;6-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
CID 173064359
1-[[3-[4-(2-chloro-4-fluorophenyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-8-hydroxycinnolin-4-one;2,2,2-trifluoroacetic acid
CID 171927736
2-fluoro-5-[(4-oxocinnolin-1-yl)methyl]benzoic acid
CID 87361175
1-[[3-(3-tert-butyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-4-fluorophenyl]methyl]cinnolin-4-one;2,2,2-trifluoroacetic acid
CID 171932917
3-[[3-(4-cycloheptyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 171925171
1-cyclohexyl-4-[1-(4-fluorophenyl)pyrazole-4-carbonyl]piperazin-2-one
CID 46964597
8-fluoro-1-[[4-fluoro-3-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]phenyl]methyl]cinnolin-4-one
CID 87361213
3-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-4-ethyl-5-(trifluoromethyl)-1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 87477708
[3-[[3-(4-cyclopentyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-oxo-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyridazin-2-ium-2-yl] 2,2,2-trifluoroacetate
CID 87477987
1-cyclohexyl-4-[5-[(4,5-dimethyl-6-oxo-1H-pyridazin-3-yl)methyl]-2-fluorobenzoyl]-1,4-diazepan-2-one;2,2,2-trifluoroacetic acid
CID 171925173

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one?
The IUPAC name of 1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one (CID 87360944) is 1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one.
What is the SMILES notation for 1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one?
The canonical SMILES for 1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one is O=C(c1cc(Cn2ncc(=O)c3cc(F)ccc32)ccc1F)N1CCN(C2CCCCC2)C(=O)C1.
What is the InChIKey of 1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one?
The InChIKey is NFHLZDIHYLIORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c27-18-7-9-23-21(13-18)24(33)14-29-32(23)15-17-6-8-22(28)20(12-17)26(35)30-10-11-31(25(34)16-30)19-4-2-1-3-5-19/h6-9,12-14,19H,1-5,10-11,15-16H2.
What are the key properties of 1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one?
1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one has a molecular weight of 480.52 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-cyclohexyl-3-oxopiperazine-1-carbonyl)-4-fluorophenyl]methyl]-6-fluorocinnolin-4-one is sourced from PubChem (CID 87360944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).